4R0
Summary
| Name: | 3-amino-5-[(4-chloro-3-methylphenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide |
| Formula: | C13 H17 Cl N6 O |
| Formal charge: | 0 |
| Formula weight: | 308.767 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-amino-5-[(4-chloro-3-methylphenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide |
| OpenEye OEToolkits | 1.9.2 | 3-azanyl-5-[(4-chloranyl-3-methyl-phenyl)amino]-N-propan-2-yl-1,2,4-triazole-1-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c2(cc(Nc1nc(nn1C(NC(C)C)=O)N)ccc2Cl)C |
| InChI | InChI | 1.03 | InChI=1S/C13H17ClN6O/c1-7(2)16-13(21)20-12(18-11(15)19-20)17-9-4-5-10(14)8(3)6-9/h4-7H,1-3H3,(H,16,21)(H3,15,17,18,19) |
| InChIKey | InChI | 1.03 | HSFMSVIZAIBADX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)c(C)c2 |
| SMILES | CACTVS | 3.385 | CC(C)NC(=O)n1nc(N)nc1Nc2ccc(Cl)c(C)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | Cc1cc(ccc1Cl)Nc2nc(nn2C(=O)NC(C)C)N |
| SMILES | OpenEye OEToolkits | 1.9.2 | Cc1cc(ccc1Cl)Nc2nc(nn2C(=O)NC(C)C)N |
